12-iodo-12-azatricyclo[11.8.0.02,11]henicosane

C20H36IN — CID 134476762

IUPAC12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
SMILESIN1C2CCCCCCCCC2C2CCCCCCCCC21
InChIInChI=1S/C20H36IN/c21-22-19-15-11-7-3-1-5-9-13-17(19)18-14-10-6-2-4-8-12-16-20(18)22/h17-20H,1-16H2
InChIKeyMMBCHQPIUNLZJX-UHFFFAOYSA-N
MW417.42 g/mol
LogP6.89
Rot. Bonds

About 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane

12-iodo-12-azatricyclo[11.8.0.02,11]henicosane (PubChem CID 134476762) has the molecular formula C20H36IN and a molecular weight of 417.42 g/mol. Its IUPAC name is 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane.

Molecular Properties

Compound Name12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
PubChem CID134476762
Molecular FormulaC20H36IN
Molecular Weight417.42 g/mol
Exact Mass417.19
IUPAC Name12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
SMILESIN1C2CCCCCCCCC2C2CCCCCCCCC21
InChIInChI=1S/C20H36IN/c21-22-19-15-11-7-3-1-5-9-13-17(19)18-14-10-6-2-4-8-12-16-20(18)22/h17-20H,1-16H2
InChIKeyMMBCHQPIUNLZJX-UHFFFAOYSA-N
XLogP6.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
The IUPAC name of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane (CID 134476762) is 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane.
What is the SMILES notation for 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
The canonical SMILES for 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane is IN1C2CCCCCCCCC2C2CCCCCCCCC21.
What is the InChIKey of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
The InChIKey is MMBCHQPIUNLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36IN/c21-22-19-15-11-7-3-1-5-9-13-17(19)18-14-10-6-2-4-8-12-16-20(18)22/h17-20H,1-16H2.
What are the key properties of 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane?
12-iodo-12-azatricyclo[11.8.0.02,11]henicosane has a molecular weight of 417.42 g/mol, XLogP of 6.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-iodo-12-azatricyclo[11.8.0.02,11]henicosane is sourced from PubChem (CID 134476762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).